4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H34F3N7O4 — CID 86727873

IUPAC4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c([C@H]4CC[C@@H](CO)NC4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C34H34F3N7O4/c1-47-26-10-8-22(27(16-26)48-2)17-41-31-30-29(43-32(44(30)14-13-39-31)23-7-9-25(19-45)40-18-23)20-3-5-21(6-4-20)33(46)42-28-15-24(11-12-38-28)34(35,36)37/h3-6,8,10-16,23,25,40,45H,7,9,17-19H2,1-2H3,(H,39,41)(H,38,42,46)/t23-,25-/m0/s1
InChIKeyFTZPRYTWFOCKCH-ZCYQVOJMSA-N
MW661.69 g/mol
LogP5.52
Rot. Bonds10

About 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 86727873) has the molecular formula C34H34F3N7O4 and a molecular weight of 661.69 g/mol. Its IUPAC name is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID86727873
Molecular FormulaC34H34F3N7O4
Molecular Weight661.69 g/mol
Exact Mass661.26
IUPAC Name4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c([C@H]4CC[C@@H](CO)NC4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C34H34F3N7O4/c1-47-26-10-8-22(27(16-26)48-2)17-41-31-30-29(43-32(44(30)14-13-39-31)23-7-9-25(19-45)40-18-23)20-3-5-21(6-4-20)33(46)42-28-15-24(11-12-38-28)34(35,36)37/h3-6,8,10-16,23,25,40,45H,7,9,17-19H2,1-2H3,(H,39,41)(H,38,42,46)/t23-,25-/m0/s1
InChIKeyFTZPRYTWFOCKCH-ZCYQVOJMSA-N
XLogP5.52
TPSA134.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 86727873) is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(CNc2nccn3c([C@H]4CC[C@@H](CO)NC4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FTZPRYTWFOCKCH-ZCYQVOJMSA-N. The full InChI is InChI=1S/C34H34F3N7O4/c1-47-26-10-8-22(27(16-26)48-2)17-41-31-30-29(43-32(44(30)14-13-39-31)23-7-9-25(19-45)40-18-23)20-3-5-21(6-4-20)33(46)42-28-15-24(11-12-38-28)34(35,36)37/h3-6,8,10-16,23,25,40,45H,7,9,17-19H2,1-2H3,(H,39,41)(H,38,42,46)/t23-,25-/m0/s1.
What are the key properties of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 661.69 g/mol, XLogP of 5.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3S,6S)-6-(hydroxymethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 86727873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).